BALL
1.5.0
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#include <BALL/DOCKING/COMMON/dockResult.h>
Classes | |
class | Compare_ |
class | Scoring_ |
Public Member Functions | |
Constructors and Destructors | |
DockResult () throw () | |
DockResult (const String &docking_algorithm, ConformationSet *conformation_set, const Options &docking_options) throw () | |
DockResult (const DockResult &dock_res) throw () | |
virtual | ~DockResult () throw () |
Assignment | |
const DockResult & | operator= (const DockResult &dock_res) throw () |
Accessors: inspectors and mutators | |
void | setConformationSet (ConformationSet *conformation_set) throw () |
const String & | getDockingAlgorithm () const throw () |
const Options & | getDockingOptions () const throw () |
const ConformationSet * | getConformationSet () const throw () |
ConformationSet * | getConformationSet () throw () |
void | sortBy (Index scoring_index) |
Index | isSortedBy () const throw () |
float | operator() (Position i, Position j) |
const vector< ConformationSet::Conformation > | getScores (Position i) const |
const String & | getScoringName (Position i) const |
const Options & | getScoringOptions (Position i) const |
Size | numberOfScorings () const throw () |
void | addScoring (const String &name, const Options &options, vector< ConformationSet::Conformation > scores) throw () |
void | deleteScoring (Position i) |
Reading and writing | |
String | docking_algorithm_ |
Options | docking_options_ |
ConformationSet * | conformation_set_ |
vector< Scoring_ > | scorings_ |
Index | sorted_by_ |
bool | writeDockResult (const String &filename) throw () |
bool | writeDockResult (std::ostream &file) const throw () |
bool | readDockResult (const String &filename) throw () |
bool | readDockResult (std::istream &file) throw () |
std::ostream & | operator<< (std::ostream &out, const DockResult &dock_res) throw () |
std::istream & | operator>> (std::istream &in, DockResult &dock_res) throw () |
Result of a (re)docking calculation. the used algorithm and its options, the conformation set which was produced by the algorithm and the scores, names and options of all scoring functions that were used for the ranking / reranking. On the one hand it allows to recieve the scores of a certain scoring, on the other hand it can return scores sorted by another scoring. This offers a simple way to compare the different scores with each other
Definition at line 29 of file dockResult.h.
BALL::DockResult::DockResult | ( | ) | ||
throw | ( | |||
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Default Constructor
BALL::DockResult::DockResult | ( | const String & | docking_algorithm, |
ConformationSet * | conformation_set, | ||
const Options & | docking_options | ||
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throw | ( | ||
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Constructor
BALL::DockResult::DockResult | ( | const DockResult & | dock_res | ) | |
throw | ( | ||||
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Copy constructor
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virtual |
Destructor
void BALL::DockResult::addScoring | ( | const String & | name, |
const Options & | options, | ||
vector< ConformationSet::Conformation > | scores | ||
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throw | ( | ||
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void BALL::DockResult::deleteScoring | ( | Position | i | ) |
Deletes Scoring_ i of vector scorings_ .
BALL::Exception::IndexOverflow |
ConformationSet* BALL::DockResult::getConformationSet | ( | ) | ||
throw | ( | |||
) |
Get the conformation set.
const ConformationSet* BALL::DockResult::getConformationSet | ( | ) | const | |
throw | ( | |||
) |
Get the conformation set.
const String& BALL::DockResult::getDockingAlgorithm | ( | ) | const | |
throw | ( | |||
) |
Get the docking algorithm.
const Options& BALL::DockResult::getDockingOptions | ( | ) | const | |
throw | ( | |||
) |
Get the options of the docking algorithm.
const vector< ConformationSet::Conformation > BALL::DockResult::getScores | ( | Position | i | ) | const |
Returns the scores of scoring i.
BALL::Exception::IndexOverflow |
Returns the name of scoring function of scoring i.
BALL::Exception::IndexOverflow |
Returns the scoring function options of scoring i.
BALL::Exception::IndexOverflow |
Index BALL::DockResult::isSortedBy | ( | ) | const | |
throw | ( | |||
) |
Size BALL::DockResult::numberOfScorings | ( | ) | const | |
throw | ( | |||
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Returns the number of scorings.
Returns score i of the scoring j in respect of the current sorting indicated by the flag sorted_by_ .
BALL::Exception::IndexOverflow |
const DockResult& BALL::DockResult::operator= | ( | const DockResult & | dock_res | ) | |
throw | ( | ||||
) |
Assignment operator
Reads dock result from a file. Calls readDockResult(std::istream& file) .
filename | name of the file |
bool BALL::DockResult::readDockResult | ( | std::istream & | file | ) | |
throw | ( | ||||
) |
Read dock result from an istream.
file | istream |
void BALL::DockResult::setConformationSet | ( | ConformationSet * | conformation_set | ) | |
throw | ( | ||||
) |
Sets the conformation set.
void BALL::DockResult::sortBy | ( | Index | scoring_index | ) |
Sets scoring flag by which all scores are sorted displayed a negative index corresponds to sorting by snapshot index
BALL::Exception::IndexOverflow |
Stores dock result in a file. Calls writeDockResult(std::ostream& file) .
filename | name of the file |
bool BALL::DockResult::writeDockResult | ( | std::ostream & | file | ) | const |
throw | ( | ||||
) |
Stores dock result in an ostream.
file | ostream |
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friend |
Operator to write dock result into an ostream. Calls writeDockResult(std::ostream& file).
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friend |
Operator to read dock result into an istream. Calls readDockResult(std::istream& file) .
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protected |
Conformation set which was produced by the docking algorithm.
Definition at line 287 of file dockResult.h.
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Name of docking algorithm
Definition at line 281 of file dockResult.h.
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Options of the docking algorithm
Definition at line 284 of file dockResult.h.
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Vector contains name, options and scores of each scoring function. The scores of each scoring are sorted.
Definition at line 291 of file dockResult.h.
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Flag that indicated by which scoring all scorings are sorted -1 corresponds to a sorting by snapshot index It is needed for the operator(i, j)
Definition at line 296 of file dockResult.h.